[QE-users] [QE-GPU] Input is ignored in vc-relax calculation

[Yuvam Bhateja]

Ok I'll try that, thank you
But I've used the same input before in Ubuntu only but on CPU parallelized
QE and it worked fine. I've been using the same format for a long time now.

On Sat, 30 May 2020, 5:52 pm Pietro Bonfa, <pietro.bonfa at unipr.it> wrote:

> I see carriage returns in your input file.
>
> Try removing them with something like
>
> cat input.in |  dos2unix -U > clean_input.in
>
> or other methods (*)
>
> Best regards,
> Pietro
>
> *
> https://stackoverflow.com/questions/800030/remove-carriage-return-in-unix
>
> On 5/30/20 2:09 PM, Yuvam Bhateja wrote:
> > No no...
> > It was before position
> > Apparently, all the cards are getting ignored
> > I've attached the input and output files.
> >
> > On Sat, 30 May 2020, 5:36 pm Lorenzo Paulatto, <paulatz at gmail.com
> > <mailto:paulatz at gmail.com>> wrote:
> >
> >     Did you put ATOMIC_SPECIES after ATOMIC_POSITIONS?
> >
> >     --
> >     Lorenzo Paulatto
> >
> >     On Fri, 29 May 2020, 19:52 Yuvam Bhateja, <yuvamb16 at gmail.com
> >     <mailto:yuvamb16 at gmail.com>> wrote:
> >
> >         Hey,
> >         I am running my vc-relax calculation on google colab through
> >         cuda compiled QE and it is showing error like -
> >         Serial multi-threaded version, running on 1 processor cores Fft
> >         bands division: nmany = 1 Reading input from espresso.opt.in
> >         <
> https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fespresso.opt.in%2F&data=02%7C01%7Cpietro.bonfa%40unipr.it%7Caa83322239f743dd519b08d804925a85%7Cbb064bc5b7a841ecbabed7beb3faeb1c%7C0%7C0%7C637264373913894320&sdata=PInYxVdtxvzbdx5c79w2B%2FwsJbXP74JhIdJZvl0S0Tc%3D&reserved=0
> >
> >         ignored ignored ignored ignored ignored ignored ignored ignored
> >         ignored ignored ignored ignored ignored ignored ignored
> >
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >         Error in routine card_atomic_positions (2): ATOMIC_SPECIES must
> >         be present before
> >
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >         stopping ... Warning: ieee_inexact is signaling 1
> >
> >         I tried some other calculations and a relax calc of lesser atoms
> >         (23 atoms) also give same error but scf cal of 2 Si atoms works
> >         successfully.
> >
> >         Please, someone, help
> >         Regards Yuvam
> >         _______________________________________________
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